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	hartrees
Energy at 0K	-614.650931
Energy at 298.15K	-614.656756
HF Energy	-614.650931
Nuclear repulsion energy	158.138129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3694	41.18
2	A'	3108	2992	14.78
3	A'	3019	2906	39.59
4	A'	1529	1472	2.33
5	A'	1500	1444	4.40
6	A'	1446	1392	1.76
7	A'	1305	1256	3.05
8	A'	1223	1178	52.05
9	A'	1058	1018	100.14
10	A'	1015	977	14.71
11	A'	756	727	76.18
12	A'	385	371	1.90
13	A'	248	239	10.92
14	A"	3175	3056	5.94
15	A"	3061	2947	33.75
16	A"	1305	1256	0.03
17	A"	1208	1163	0.41
18	A"	1065	1025	2.61
19	A"	804	774	0.11
20	A"	204	196	129.58
21	A"	120	116	25.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	-0.552	0.000
C2	0.000	0.612	0.000
Cl3	-1.704	-0.004	0.000
O4	2.282	0.034	0.000
H5	0.819	-1.173	0.891
H6	0.819	-1.173	-0.891
H7	0.124	1.228	0.891
H8	0.124	1.228	-0.891
H9	2.947	-0.666	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5215	2.7393	1.4275	1.0981	1.0981	2.1669	2.1669	1.9701
C2	1.5215		1.8122	2.3541	2.1566	2.1566	1.0904	1.0904	3.2122
Cl3	2.7393	1.8122		3.9861	2.9199	2.9199	2.3781	2.3781	4.6976
O4	1.4275	2.3541	3.9861		2.0951	2.0951	2.6226	2.6226	0.9655
H5	1.0981	2.1566	2.9199	2.0951		1.7828	2.4995	3.0700	2.3616
H6	1.0981	2.1566	2.9199	2.0951	1.7828		3.0700	2.4995	2.3616
H7	2.1669	1.0904	2.3781	2.6226	2.4995	3.0700		1.7822	3.5145
H8	2.1669	1.0904	2.3781	2.6226	3.0700	2.4995	1.7822		3.5145
H9	1.9701	3.2122	4.6976	0.9655	2.3616	2.3616	3.5145	3.5145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.204	C1	C2	H7	111.040
C1	C2	H8	111.040	C1	O4	H9	109.300
C2	C1	O4	105.881	C2	C1	H5	109.764
C2	C1	H6	109.764	Cl3	C2	H7	107.407
Cl3	C2	H8	107.407	O4	C1	H5	111.432
O4	C1	H6	111.432	H5	C1	H6	108.539
H7	C2	H8	109.611

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.094
2	C	-0.369
3	Cl	-0.046
4	O	-0.538
5	H	0.144
6	H	0.144
7	H	0.203
8	H	0.203
9	H	0.353

	x	y	z	Total
	1.761	-1.118	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	7.714	0.241	0.000
y	0.241	5.449	0.000
z	0.000	0.000	4.960

<r²>	140.258
(<r²>)^1/2	11.843

All results from a given calculation for CH2ClCH2OH (2-Chloroethanol)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)